4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine

C23H20ClN5 — CID 11675742

IUPAC4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine
SMILESClc1ccc(Nc2nccc(-c3cccc(CNCc4ccccc4)c3)n2)cn1
InChIInChI=1S/C23H20ClN5/c24-22-10-9-20(16-27-22)28-23-26-12-11-21(29-23)19-8-4-7-18(13-19)15-25-14-17-5-2-1-3-6-17/h1-13,16,25H,14-15H2,(H,26,28,29)
InChIKeyXORFCYIRQCNTLH-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.23
Rot. Bonds7

About 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine

4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine (PubChem CID 11675742) has the molecular formula C23H20ClN5 and a molecular weight of 401.90 g/mol. Its IUPAC name is 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine
PubChem CID11675742
Molecular FormulaC23H20ClN5
Molecular Weight401.90 g/mol
Exact Mass401.14
IUPAC Name4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine
SMILESClc1ccc(Nc2nccc(-c3cccc(CNCc4ccccc4)c3)n2)cn1
InChIInChI=1S/C23H20ClN5/c24-22-10-9-20(16-27-22)28-23-26-12-11-21(29-23)19-8-4-7-18(13-19)15-25-14-17-5-2-1-3-6-17/h1-13,16,25H,14-15H2,(H,26,28,29)
InChIKeyXORFCYIRQCNTLH-UHFFFAOYSA-N
XLogP5.23
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine (CID 11675742) is 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine is Clc1ccc(Nc2nccc(-c3cccc(CNCc4ccccc4)c3)n2)cn1.
What is the InChIKey of 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is XORFCYIRQCNTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5/c24-22-10-9-20(16-27-22)28-23-26-12-11-21(29-23)19-8-4-7-18(13-19)15-25-14-17-5-2-1-3-6-17/h1-13,16,25H,14-15H2,(H,26,28,29).
What are the key properties of 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine?
4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 401.90 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(benzylamino)methyl]phenyl]-N-(6-chloro-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 11675742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).